4-(2-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 467903
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)ncsc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cscn1)Oc1ccccc1C
• InChI: InChI=1S/C17H18N2O4S/c1-12-4-2-3-5-14(12)23-17(16(21)22)6-8-19(9-7-17)15(20)13-10-24-11-18-13/h2-5,10-11H,6-9H2,1H3,(H,21,22)
• InChIKey: DFTADRPAXVKUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-(1,3-thiazol-4-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.715747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40397346
• LogD (pH = 7.4): -1.1114489
• Log P: 2.1876445
• 摩尔折射率: 88.916 cm^3
• 极化性: 33.90986 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4